5,6-Dimethoxy-2-[5-(6-methoxy-1-methylpyridin-1-ium-2-yl)pentyl]-2,3-dihydroinden-1-one;trifluoromethanesulfonate | 1469911-53-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: 5,6-Dimethoxy-2-[5-(6-methoxy-1-methylpyridin-1-ium-2-yl)pentyl]-2,3-dihydroinden-1-one;trifluoromethanesulfonate
• 英文别名: 5,6-dimethoxy-2-[5-(6-methoxy-1-methylpyridin-1-ium-2-yl)pentyl]-2,3-dihydroinden-1-one;trifluoromethanesulfonate
• CAS: 1469911-53-2
• 化学式: CF₃O₃S*C₂₃H₃₀NO₄
• 分子量: 533.566
• InChiKey: VBUYOKNRZXECHE-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  3.75
• 重原子数：
  36
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  114
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  2-甲氧基-6-甲基吡啶 在 正丁基锂 、 sodium hexamethyldisilazane 作用下， 以 四氢呋喃 、 正己烷 、 二氯甲烷 为溶剂， 反应 38.34h， 生成 5,6-Dimethoxy-2-[5-(6-methoxy-1-methylpyridin-1-ium-2-yl)pentyl]-2,3-dihydroinden-1-one;trifluoromethanesulfonate
  参考文献：
  名称：

  Reversible inhibition of human acetylcholinesterase by methoxypyridinium species

  摘要：

  The irreversible inhibition of acetylcholinesterase (AChE) by organophosphorous chemical warfare agents necessitates that antidotes be administered for effective treatment. Currently no antidote is known that resurrects the phosphyl-AChE complex once aging has occurred. This report characterizes the affinities of over 30 new AChE inhibitors which could act as resurrecting agents for the aged AChE-OP adduct. (c) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2013.09.008

文献信息

• Reversible inhibition of human acetylcholinesterase by methoxypyridinium species
  作者：Joseph J. Topczewski、Alexander M. Lodge、Sumana N. Yasapala、Maurice K. Payne、Pedrom M. Keshavarzi、Daniel M. Quinn

  DOI：10.1016/j.bmcl.2013.09.008

  日期：2013.11

  The irreversible inhibition of acetylcholinesterase (AChE) by organophosphorous chemical warfare agents necessitates that antidotes be administered for effective treatment. Currently no antidote is known that resurrects the phosphyl-AChE complex once aging has occurred. This report characterizes the affinities of over 30 new AChE inhibitors which could act as resurrecting agents for the aged AChE-OP adduct. (c) 2013 Published by Elsevier Ltd.